Ligand id: 3040

Name: (S)-3-hydroxy-3-methylglutaryl-CoA

Abbreviated name: HMG-CoA

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 26
Hydrogen bond donors 11
Rotatable bonds 26
Topological polar surface area 475.89
Molecular weight 911.16
XLogP -6.96
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

Enzymes Catalysing Reactions with this Compound as a Substrate or Product
Enzyme EC number Reaction Reference
hydroxymethylglutaryl-CoA reductase 2-5
hydroxymethylglutaryl-CoA synthase 2
hydroxymethylglutaryl-CoA synthase 1
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
hydroxymethylglutaryl-CoA synthase 1 Hs Inhibitor Feedback inhibition 5.5 – 5.9 pKi - 1
pKi 5.5 – 5.9 (Ki 3.1x10-6 – 1.1x10-6 M) [1]
Conditions: pH 8.0, 24°C. Concentration of reagents: 7µM acetoacetyl-CoA, 130µM acetyl-CoA
Ligand mentioned in the following text fields